[1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate

C32H48O8 — CID 162819587

IUPAC[1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
SMILESC=CC(=C)CCC1(C)C(C)CC(OC)C23C(=CC(OC(=O)C(C)CC)CC12)C(OC(=O)CCC)OC3OC(C)=O
InChIInChI=1S/C32H48O8/c1-10-13-27(34)39-29-24-17-23(38-28(35)20(5)12-3)18-25-31(8,15-14-19(4)11-2)21(6)16-26(36-9)32(24,25)30(40-29)37-22(7)33/h11,17,20-21,23,25-26,29-30H,2,4,10,12-16,18H2,1,3,5-9H3
InChIKeyMVCWMFXWYJCOSR-UHFFFAOYSA-N
MW560.73 g/mol
LogP6.05
Rot. Bonds12

About [1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate

[1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate (PubChem CID 162819587) has the molecular formula C32H48O8 and a molecular weight of 560.73 g/mol. Its IUPAC name is [1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
PubChem CID162819587
Molecular FormulaC32H48O8
Molecular Weight560.73 g/mol
Exact Mass560.33
IUPAC Name[1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
SMILESC=CC(=C)CCC1(C)C(C)CC(OC)C23C(=CC(OC(=O)C(C)CC)CC12)C(OC(=O)CCC)OC3OC(C)=O
InChIInChI=1S/C32H48O8/c1-10-13-27(34)39-29-24-17-23(38-28(35)20(5)12-3)18-25-31(8,15-14-19(4)11-2)21(6)16-26(36-9)32(24,25)30(40-29)37-22(7)33/h11,17,20-21,23,25-26,29-30H,2,4,10,12-16,18H2,1,3,5-9H3
InChIKeyMVCWMFXWYJCOSR-UHFFFAOYSA-N
XLogP6.05
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?
The IUPAC name of [1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate (CID 162819587) is [1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate.
What is the SMILES notation for [1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?
The canonical SMILES for [1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate is C=CC(=C)CCC1(C)C(C)CC(OC)C23C(=CC(OC(=O)C(C)CC)CC12)C(OC(=O)CCC)OC3OC(C)=O.
What is the InChIKey of [1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?
The InChIKey is MVCWMFXWYJCOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O8/c1-10-13-27(34)39-29-24-17-23(38-28(35)20(5)12-3)18-25-31(8,15-14-19(4)11-2)21(6)16-26(36-9)32(24,25)30(40-29)37-22(7)33/h11,17,20-21,23,25-26,29-30H,2,4,10,12-16,18H2,1,3,5-9H3.
What are the key properties of [1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?
[1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate has a molecular weight of 560.73 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-butanoyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate is sourced from PubChem (CID 162819587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).